Simulation report
Technical information
General information
Name: Adenosine a2a receptor in complex with minigs protein
PDB id: 6GDG
Activation state: Active
Submitted by: Nagarajan Vaidehi, Beckman Research Institute of the City of Hop
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC
Ionic composition: Chloride (165 mM), Sodium ion (149 mM)
Number of molecules:
Water: 27650
POPC: 199
Chloride: 82
Sodium ion: 74
N-ethyl-5'-carboxamido adenosine: 1
Adenosine receptor A2a: 1
Total number of atoms: 125665
Simulation details
Software and version: GROMACS, 2016.4
Forcefield and version: CHARMM, CHARMM36
Time step : 2.0 fs
Delta : 0.2 ns
Replicates: 1
Accumulated simulation time: 1.8656000000000001 µs
Additonal parameters: Available at "Simulation protocol & starting files"
References
Manbir Sandhu, Aaron Cho, Ning Ma, Elizaveta Mukhaleva, Yoon Namkung, Sangbae Lee, Soumadwip Ghosh, John H. Lee, David E. Gloriam, Stéphane A. Laporte, M. Madan Babu, Nagarajan Vaidehi. 2022. Dynamic spatiotemporal determinants modulate GPCR:G protein coupling selectivity and promiscuity. Nature Communications. doi: 10.1038/s41467-022-34055-5. (https://www.nature.com/articles/s41467-022-34055-5)
GPCRmd publication page: 1494
Simulation components
Ligands
Receptor
Mutations
No mutations found
